point charge models Recently Published Documents

10.1021/acs.jpcb.1c09103 ◽

2021 ◽

Author(s):

Yejie Qiu ◽

Yang Jiang ◽

Yongguang Zhang ◽

Haiyang Zhang

Keyword(s):

Point Charge ◽

Rational Design ◽

Point Charge Models ◽

Lennard Jones ◽

Monovalent Ions

Rational Design of Nonbonded Point Charge Models for Highly Charged Metal Cations with Lennard-Jones 12-6 Potential

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00723 ◽

2021 ◽

Vol 61 (9) ◽

pp. 4613-4629

Author(s):

Yongguang Zhang ◽

Yang Jiang ◽

Yejie Qiu ◽

Haiyang Zhang

Keyword(s):

Point Charge ◽

Rational Design ◽

Metal Cations ◽

Point Charge Models ◽

Lennard Jones

Rational Design of Nonbonded Point Charge Models for Divalent Metal Cations with Lennard-Jones 12-6 Potential

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00580 ◽

2021 ◽

Author(s):

Yongguang Zhang ◽

Yang Jiang ◽

Jiarong Peng ◽

Haiyang Zhang

Keyword(s):

Point Charge ◽

Rational Design ◽

Metal Cations ◽

Divalent Metal ◽

Point Charge Models ◽

Divalent Metal Cations ◽

Lennard Jones

Reduced Point Charge Models of Proteins: Effect of Protein–Water Interactions in Molecular Dynamics Simulations of Ubiquitin Systems

10.1021/acs.jpcb.7b06355 ◽

2017 ◽

Vol 121 (42) ◽

pp. 9771-9784 ◽

Cited By ~ 2

Author(s):

Laurence Leherte ◽

Daniel P. Vercauteren

Keyword(s):

Molecular Dynamics ◽

Point Charge ◽

Point Charge Models ◽

Correction to “Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models”

10.1021/acs.jpcb.7b02004 ◽

2017 ◽

Vol 121 (10) ◽

pp. 2372-2372 ◽

Cited By ~ 1

Author(s):

Makenzie R. Provorse ◽

Thomas Peev ◽

Chou Xiong ◽

Christine M. Isborn

Keyword(s):

Point Charge ◽

Excitation Energies ◽

Point Charge Models

Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models

10.1021/acs.jpcb.6b09176 ◽

2016 ◽

Vol 120 (47) ◽

pp. 12148-12159 ◽

Cited By ~ 28

Author(s):

Makenzie R. Provorse ◽

Thomas Peev ◽

Chou Xiong ◽

Christine M. Isborn

Keyword(s):

Point Charge ◽

Excitation Energies ◽

Point Charge Models

Reduced point charge models of proteins: assessment based on molecular dynamics simulations

Molecular Simulation ◽

10.1080/08927022.2015.1044452 ◽

2015 ◽

Vol 42 (4) ◽

pp. 289-304 ◽

Cited By ~ 3

Author(s):

Laurence Leherte

Keyword(s):

Molecular Dynamics ◽

Point Charge ◽

Point Charge Models ◽

Comparison of reduced point charge models of proteins: Molecular Dynamics simulations of Ubiquitin

Science China Chemistry ◽

10.1007/s11426-014-5109-8 ◽

2014 ◽

Vol 57 (10) ◽

pp. 1340-1354 ◽

Cited By ~ 4

Author(s):

Laurence Leherte ◽

Daniel P. Vercauteren

Keyword(s):

Molecular Dynamics ◽

Point Charge ◽

Point Charge Models ◽

Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: Application to the Vps27 UIM-1–Ubiquitin complex

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2013.10.011 ◽

2014 ◽

Vol 47 ◽

pp. 44-61 ◽

Cited By ~ 5

Author(s):

Laurence Leherte ◽

Daniel P. Vercauteren

Keyword(s):

Molecular Dynamics ◽

Point Charge ◽

Point Charge Models ◽

Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air–Water Interface

The Journal of Physical Chemistry Letters ◽

10.1021/jz300302t ◽

2012 ◽

Vol 3 (11) ◽

pp. 1565-1570 ◽

Cited By ~ 52

Author(s):

Marcel D. Baer ◽

Abraham C. Stern ◽

Yan Levin ◽

Douglas J. Tobias ◽

Christopher J. Mundy

Keyword(s):

Surface Potential ◽

Point Charge ◽

Water Interface ◽

Point Charge Models ◽

Anion Adsorption ◽

Air Water Interface ◽

Classical Point